----- GAMESS execution script ----- This job is running on host at 月 8月 1 16:13:03 JST 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-ブロック 使用 使用可 使用% マウント位置 /dev/hda8 71695228 60 68053236 1% /work1 Initiating 1 compute processes to run job d2_gms_hess Executable gamess.00.x will be run from directory /u1/pgm/gamess Working scratch directory on each host will be /work/user/scr Running gamess.00.x on as compute process 0 Running gamess.00.x on as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 20 JUN 2002 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Mon Aug 1 16:13:03 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN MULT=1 MAXIT=100 COORD=ZMT $END INPUT CARD> $BASIS GBASIS=n31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>H2O RHF/6-31G** HESSIAN INPUT CARD>CS INPUT CARD> INPUT CARD> F INPUT CARD> F 1 r1 INPUT CARD> H 1 r2 2 a1 INPUT CARD> H 2 r3 1 a2 3 180.0 INPUT CARD> INPUT CARD>r1 2.738 INPUT CARD>r2 0.9261 INPUT CARD>r3 0.9229 INPUT CARD>a1 7.3 INPUT CARD>a2 112.0 INPUT CARD> $END INPUT CARD>!$ZMAT IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3, $END ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- H2O RHF/6-31G** HESSIAN THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7380000 H 1 0.9261000 2 7.3000 H 2 0.9229000 1 112.0000 3 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.707 IYY= 74.370 IZZ= 75.077 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 -2.6473780556 -0.0191008797 0.0000000000 F 9.0 2.5256062229 0.0868777870 0.0000000000 H 1.0 -0.9164071096 0.2387807211 0.0000000000 H 1.0 3.2119147497 -1.5164358656 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7380000 * 0.9261000 * 3.2002461 2 F 2.7380000 * 0.0000000 1.8232080 * 0.9229000 * 3 H 0.9261000 * 1.8232080 * 0.0000000 2.3738674 * 4 H 3.2002461 0.9229000 * 2.3738674 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS F 1 S 1 7001.7130900 0.001819616901 1 S 2 1051.3660900 0.013916079607 1 S 3 239.2856900 0.068405324535 1 S 4 67.3974453 0.233185760119 1 S 5 21.5199573 0.471267439240 1 S 6 7.4031013 0.356618546182 2 L 7 20.8479528 -0.108506975109 0.071628724237 2 L 8 4.8083083 -0.146451658147 0.345912102697 2 L 9 1.3440699 1.128688581135 0.722469956367 3 L 10 0.3581514 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 F 5 S 12 7001.7130900 0.001819616901 5 S 13 1051.3660900 0.013916079607 5 S 14 239.2856900 0.068405324535 5 S 15 67.3974453 0.233185760119 5 S 16 21.5199573 0.471267439240 5 S 17 7.4031013 0.356618546182 6 L 18 20.8479528 -0.108506975109 0.071628724237 6 L 19 4.8083083 -0.146451658147 0.345912102697 6 L 20 1.3440699 1.128688581135 0.722469956367 7 L 21 0.3581514 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 H 9 S 23 18.7311370 0.033494604338 9 S 24 2.8253944 0.234726953484 9 S 25 0.6401217 0.813757326146 10 S 26 0.1612778 1.000000000000 11 P 27 1.1000000 1.000000000000 H 12 S 28 18.7311370 0.033494604338 12 S 29 2.8253944 0.234726953484 12 S 30 0.6401217 0.813757326146 13 S 31 0.1612778 1.000000000000 14 P 32 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 40 NUMBER OF ELECTRONS = 20 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10 NUMBER OF OCCUPIED ORBITALS (BETA ) = 10 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 30.2814118197 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 36000.0 SECONDS. COREFL=F KDIAG= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 30 A'' = 10 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 15280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A' 4=A' 5=A' 6=A' 7=A'' 8=A' 9=A'' 10=A' 11=A' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' 19=A' 20=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 60801 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1560 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5913 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 1030 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =10248 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC = 2994 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC =11757 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC =10334 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 6245 II,JST,KST,LST = 14 1 1 1 NREC = 8 INTLOC = 4866 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 144454 10 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 37.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 30.2814118197 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 300 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 42960 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -199.564239837 -199.564239837 0.148331246 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -200.016490053 -0.452250216 0.042895531 0.055574627 3 2 0 -200.030765428 -0.014275375 0.019560991 0.013737221 4 3 0 -200.031709222 -0.000943794 0.005324865 0.006055087 5 4 0 -200.031824576 -0.000115354 0.000414360 0.000376653 6 5 0 -200.031826008 -0.000001432 0.000271863 0.000134156 7 6 0 -200.031826229 -0.000000221 0.000032175 0.000022138 8 7 0 -200.031826231 -0.000000002 0.000009764 0.000011847 9 8 0 -200.031826231 0.000000000 0.000001189 0.000000738 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0318262314 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.3325 -26.2470 -1.6310 -1.5487 -0.7985 A' A' A' A' A' 1 F 1 S -0.000082 0.994388 -0.011482 -0.224720 0.016714 2 F 1 S -0.000257 0.017521 0.030703 0.523754 -0.021060 3 F 1 X -0.000033 0.000952 0.005955 0.061943 0.095374 4 F 1 Y -0.000007 0.000139 0.000677 0.008780 0.016307 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S 0.000866 0.009070 0.010197 0.427987 -0.100469 7 F 1 X 0.000165 -0.000117 -0.000261 0.017343 0.050950 8 F 1 Y 0.000028 -0.000017 -0.000461 0.001898 0.009335 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 XX -0.000151 -0.004788 0.003192 0.026223 0.011238 11 F 1 YY -0.000185 -0.004758 0.003084 0.024508 0.005850 12 F 1 ZZ -0.000185 -0.004757 0.003092 0.024397 0.005789 13 F 1 XY 0.000006 -0.000006 -0.000092 0.000207 0.001004 14 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 F 2 S 0.994358 0.000039 -0.224272 0.014083 -0.052749 17 F 2 S 0.017381 -0.000009 0.527995 -0.032936 0.102056 18 F 2 X 0.000349 -0.000008 0.020354 -0.006151 -0.254867 19 F 2 Y -0.000915 -0.000006 -0.058190 0.004292 0.479788 20 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 F 2 S 0.009471 0.000038 0.417526 -0.028124 0.248623 22 F 2 X -0.000225 -0.000025 0.002360 -0.002610 -0.161569 23 F 2 Y 0.000205 0.000009 -0.016934 0.000951 0.299162 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 XX -0.004866 0.000003 0.028317 -0.001311 -0.001370 26 F 2 YY -0.004970 0.000029 0.027758 -0.001619 -0.027567 27 F 2 ZZ -0.004893 0.000019 0.025702 -0.001574 -0.000118 28 F 2 XY 0.000043 -0.000009 -0.000904 0.000275 0.012252 29 F 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 F 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S -0.000086 0.000266 0.013514 0.130881 0.059781 32 H 3 S -0.000484 -0.000608 0.011834 0.018187 0.062236 33 H 3 X -0.000041 0.000307 -0.001198 -0.030064 -0.004011 34 H 3 Y 0.000007 0.000048 -0.000447 -0.004499 -0.000103 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S 0.000313 -0.000027 0.132222 -0.009676 -0.262437 37 H 4 S -0.000477 0.000044 0.016055 -0.001039 -0.117092 38 H 4 X 0.000117 -0.000002 -0.011884 0.000823 0.010252 39 H 4 Y -0.000227 -0.000008 0.027468 -0.001939 -0.027909 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.7276 -0.6791 -0.6656 -0.5993 -0.5992 A' A'' A' A' A'' 1 F 1 S 0.050390 0.000000 0.022452 0.000031 0.000000 2 F 1 S -0.095721 0.000000 -0.049735 0.004056 0.000000 3 F 1 X 0.448864 0.000000 0.303911 -0.103054 0.000000 4 F 1 Y 0.058206 0.000000 0.070547 0.647525 0.000000 5 F 1 Z 0.000000 0.019810 0.000000 0.000000 0.656141 6 F 1 S -0.235904 0.000000 -0.088206 -0.009066 0.000000 7 F 1 X 0.287199 0.000000 0.206473 -0.078853 0.000000 8 F 1 Y 0.035193 0.000000 0.051702 0.481804 0.000000 9 F 1 Z 0.000000 0.016783 0.000000 0.000000 0.488191 10 F 1 XX 0.029722 0.000000 0.014817 -0.004212 0.000000 11 F 1 YY 0.001287 0.000000 -0.002753 0.007113 0.000000 12 F 1 ZZ 0.000757 0.000000 -0.003368 0.002235 0.000000 13 F 1 XY 0.004068 0.000000 0.004542 0.020941 0.000000 14 F 1 XZ 0.000000 0.001046 0.000000 0.000000 0.021699 15 F 1 YZ 0.000000 0.000030 0.000000 0.000000 0.002868 16 F 2 S 0.019548 0.000000 0.002457 0.000050 0.000000 17 F 2 S -0.045602 0.000000 -0.006804 0.001714 0.000000 18 F 2 X -0.247919 0.000000 0.530552 -0.026913 0.000000 19 F 2 Y -0.238709 0.000000 0.204904 -0.017238 0.000000 20 F 2 Z 0.000000 0.660839 0.000000 0.000000 -0.025063 21 F 2 S -0.076435 0.000000 -0.010202 -0.002055 0.000000 22 F 2 X -0.186829 0.000000 0.384990 -0.015642 0.000000 23 F 2 Y -0.163466 0.000000 0.153311 -0.009519 0.000000 24 F 2 Z 0.000000 0.482752 0.000000 0.000000 -0.014512 25 F 2 XX -0.002397 0.000000 0.007151 -0.000232 0.000000 26 F 2 YY 0.008939 0.000000 -0.012378 0.001664 0.000000 27 F 2 ZZ -0.004216 0.000000 -0.000965 0.001265 0.000000 28 F 2 XY 0.005842 0.000000 -0.014508 -0.000550 0.000000 29 F 2 XZ 0.000000 0.005206 0.000000 0.000000 -0.001380 30 F 2 YZ 0.000000 -0.020576 0.000000 0.000000 0.000620 31 H 3 S 0.224672 0.000000 0.126635 -0.001313 0.000000 32 H 3 S 0.106238 0.000000 0.008256 0.007307 0.000000 33 H 3 X -0.022209 0.000000 -0.017261 -0.002929 0.000000 34 H 3 Y -0.004612 0.000000 -0.000280 0.019117 0.000000 35 H 3 Z 0.000000 0.003017 0.000000 0.000000 0.019367 36 H 4 S 0.056399 0.000000 0.011185 0.005153 0.000000 37 H 4 S 0.029448 0.000000 0.010643 -0.007713 0.000000 38 H 4 X -0.010643 0.000000 0.015240 -0.001355 0.000000 39 H 4 Y 0.001934 0.000000 0.008566 -0.000663 0.000000 40 H 4 Z 0.000000 0.019730 0.000000 0.000000 -0.001091 11 12 13 14 15 0.1795 0.3365 0.9921 1.0434 1.2850 A' A' A' A' A' 1 F 1 S 0.019041 0.078126 0.008278 -0.034221 0.056860 2 F 1 S -0.013769 -0.064816 -0.047424 -0.215309 1.153625 3 F 1 X -0.080823 -0.243626 -0.086610 0.371812 -0.111850 4 F 1 Y -0.002105 -0.043650 -0.043166 0.033916 -0.051230 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.204729 -0.902487 0.048361 0.291147 -2.243409 7 F 1 X -0.118350 -0.466904 -0.003457 -0.176044 0.238970 8 F 1 Y -0.014676 -0.070665 0.017681 -0.013258 0.064501 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 XX 0.006510 0.017506 0.064629 -0.470581 0.509114 11 F 1 YY 0.012453 0.046907 -0.028918 -0.048512 0.548801 12 F 1 ZZ 0.012192 0.047654 -0.030016 -0.039320 0.551088 13 F 1 XY -0.002719 -0.003624 0.021874 -0.068911 -0.003544 14 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 F 2 S 0.083915 0.004390 0.017841 0.025217 -0.071198 17 F 2 S -0.011632 -0.112265 -0.211225 0.117675 -1.297453 18 F 2 X -0.063793 0.194818 -0.076664 -0.136911 0.010111 19 F 2 Y 0.221819 -0.095929 0.337944 0.075638 -0.347126 20 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 F 2 S -0.995671 0.218590 0.446068 -0.343362 2.575513 22 F 2 X -0.130165 0.254734 -0.044817 0.252597 -0.005473 23 F 2 Y 0.410699 -0.155496 -0.075683 -0.064950 0.436563 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 XX 0.077405 -0.033477 -0.068982 -0.009556 -0.624841 26 F 2 YY 0.055165 -0.040084 0.190482 0.198481 -0.626908 27 F 2 ZZ 0.080782 -0.044682 -0.173285 0.086586 -0.591605 28 F 2 XY 0.010185 -0.008306 -0.185440 -0.049443 0.007035 29 F 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 F 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.023135 0.124856 0.236617 -0.875343 -0.307822 32 H 3 S 0.308290 1.484788 -0.135809 1.029413 0.290839 33 H 3 X -0.001242 -0.016753 0.067704 -0.302924 0.033045 34 H 3 Y 0.000873 -0.000296 0.025381 -0.030300 0.021121 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S 0.112516 -0.039891 0.951312 0.192524 0.257090 37 H 4 S 1.324577 -0.528915 -0.905080 -0.290127 -0.423317 38 H 4 X -0.004659 0.001494 0.111034 0.017196 -0.042107 39 H 4 Y 0.010151 0.002360 -0.243026 -0.091225 0.084562 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 1.3881 1.4307 1.5057 1.5194 1.5671 A' A'' A' A'' A' 1 F 1 S -0.050122 0.000000 -0.014823 0.000000 0.010152 2 F 1 S -0.953544 0.000000 -0.153209 0.000000 -0.006659 3 F 1 X 0.328166 0.000000 0.086617 0.000000 -0.530690 4 F 1 Y -0.056293 0.000000 0.887530 0.000000 0.264426 5 F 1 Z 0.000000 -0.247222 0.000000 -0.910962 0.000000 6 F 1 S 1.890142 0.000000 0.357353 0.000000 -0.035755 7 F 1 X -0.535104 0.000000 -0.153074 0.000000 0.770198 8 F 1 Y 0.017146 0.000000 -0.952623 0.000000 -0.277927 9 F 1 Z 0.000000 0.239858 0.000000 0.985142 0.000000 10 F 1 XX -0.427092 0.000000 -0.084873 0.000000 0.043755 11 F 1 YY -0.466234 0.000000 -0.106786 0.000000 0.058779 12 F 1 ZZ -0.469483 0.000000 -0.092000 0.000000 0.058112 13 F 1 XY 0.024984 0.000000 -0.062563 0.000000 0.007013 14 F 1 XZ 0.000000 0.033589 0.000000 0.049357 0.000000 15 F 1 YZ 0.000000 0.003032 0.000000 0.006963 0.000000 16 F 2 S -0.046490 0.000000 -0.030969 0.000000 0.019788 17 F 2 S -0.673568 0.000000 -0.503945 0.000000 0.406120 18 F 2 X -0.440159 0.000000 0.169175 0.000000 -0.638406 19 F 2 Y -0.424567 0.000000 0.050450 0.000000 -0.091018 20 F 2 Z 0.000000 -0.904866 0.000000 0.250113 0.000000 21 F 2 S 1.394537 0.000000 1.076957 0.000000 -0.753879 22 F 2 X 0.370216 0.000000 -0.185562 0.000000 0.745894 23 F 2 Y 0.544006 0.000000 -0.091832 0.000000 0.030959 24 F 2 Z 0.000000 0.976204 0.000000 -0.271866 0.000000 25 F 2 XX -0.327371 0.000000 -0.249085 0.000000 0.303421 26 F 2 YY -0.375047 0.000000 -0.199468 0.000000 0.111931 27 F 2 ZZ -0.313236 0.000000 -0.215527 0.000000 0.123144 28 F 2 XY -0.003011 0.000000 0.039604 0.000000 -0.087410 29 F 2 XZ 0.000000 0.004789 0.000000 -0.031156 0.000000 30 F 2 YZ 0.000000 -0.050237 0.000000 0.024421 0.000000 31 H 3 S 0.456859 0.000000 0.125732 0.000000 -0.284518 32 H 3 S -0.451590 0.000000 -0.155996 0.000000 0.178234 33 H 3 X -0.096786 0.000000 -0.038863 0.000000 0.116065 34 H 3 Y 0.024829 0.000000 -0.088183 0.000000 0.041722 35 H 3 Z 0.000000 0.071626 0.000000 0.049191 0.000000 36 H 4 S 0.135072 0.000000 0.017902 0.000000 -0.049834 37 H 4 S -0.094302 0.000000 -0.201127 0.000000 -0.016278 38 H 4 X -0.006666 0.000000 -0.023913 0.000000 0.139575 39 H 4 Y 0.086396 0.000000 -0.014464 0.000000 -0.003541 40 H 4 Z 0.000000 0.058133 0.000000 -0.035376 0.000000 21 22 23 24 25 1.6555 1.8274 1.8426 1.9193 1.9257 A' A' A'' A' A'' 1 F 1 S 0.002240 -0.033732 0.000000 -0.025706 0.000000 2 F 1 S 0.042286 -0.674109 0.000000 -0.372815 0.000000 3 F 1 X 0.056489 -0.343084 0.000000 -0.067823 0.000000 4 F 1 Y -0.113447 -0.053133 0.000000 -0.104002 0.000000 5 F 1 Z 0.000000 0.000000 0.053643 0.000000 0.082694 6 F 1 S -0.101194 1.472226 0.000000 0.906874 0.000000 7 F 1 X -0.102246 0.606729 0.000000 0.239599 0.000000 8 F 1 Y 0.151347 0.090119 0.000000 0.310736 0.000000 9 F 1 Z 0.000000 0.000000 -0.108695 0.000000 -0.258708 10 F 1 XX 0.031285 -0.278333 0.000000 -0.041840 0.000000 11 F 1 YY -0.002059 -0.219615 0.000000 -0.276924 0.000000 12 F 1 ZZ 0.009088 -0.220692 0.000000 -0.106533 0.000000 13 F 1 XY -0.035814 -0.001410 0.000000 -0.657191 0.000000 14 F 1 XZ 0.000000 0.000000 0.131181 0.000000 0.670476 15 F 1 YZ 0.000000 0.000000 0.018542 0.000000 0.100666 16 F 2 S -0.083755 -0.022623 0.000000 -0.001200 0.000000 17 F 2 S -1.258398 -0.252243 0.000000 -0.029326 0.000000 18 F 2 X -0.282350 -0.014547 0.000000 0.051620 0.000000 19 F 2 Y 0.559174 -0.032509 0.000000 -0.097716 0.000000 20 F 2 Z 0.000000 0.000000 -0.069679 0.000000 0.082049 21 F 2 S 2.962731 0.591405 0.000000 0.035790 0.000000 22 F 2 X 0.585508 0.080248 0.000000 -0.157151 0.000000 23 F 2 Y -1.243482 0.106010 0.000000 0.191333 0.000000 24 F 2 Z 0.000000 0.000000 0.246265 0.000000 -0.139783 25 F 2 XX -0.428345 -0.530491 0.000000 0.077938 0.000000 26 F 2 YY -0.612305 0.243207 0.000000 -0.020334 0.000000 27 F 2 ZZ -0.411684 -0.083630 0.000000 -0.104609 0.000000 28 F 2 XY 0.110870 0.427367 0.000000 -0.019497 0.000000 29 F 2 XZ 0.000000 0.000000 -0.303560 0.000000 -0.053644 30 F 2 YZ 0.000000 0.000000 0.611357 0.000000 -0.199104 31 H 3 S 0.044019 -0.095256 0.000000 -0.078261 0.000000 32 H 3 S 0.031022 -0.497612 0.000000 -0.356237 0.000000 33 H 3 X 0.000452 0.046615 0.000000 0.144037 0.000000 34 H 3 Y -0.090755 0.014374 0.000000 -0.446213 0.000000 35 H 3 Z 0.000000 0.000000 0.133760 0.000000 0.460141 36 H 4 S -0.506655 0.012782 0.000000 0.081911 0.000000 37 H 4 S -0.837641 -0.035562 0.000000 0.069164 0.000000 38 H 4 X 0.101508 -0.387262 0.000000 0.041164 0.000000 39 H 4 Y -0.216371 -0.151246 0.000000 0.049858 0.000000 40 H 4 Z 0.000000 0.000000 -0.468150 0.000000 0.104651 26 27 28 29 30 2.0333 2.1037 2.1281 2.1809 2.1809 A' A'' A' A'' A' 1 F 1 S -0.067802 0.000000 -0.049432 0.000000 -0.001215 2 F 1 S -1.119637 0.000000 -0.679340 0.000000 -0.018059 3 F 1 X -0.232555 0.000000 0.013275 0.000000 -0.000235 4 F 1 Y -0.047862 0.000000 -0.023080 0.000000 -0.000080 5 F 1 Z 0.000000 -0.012486 0.000000 -0.000507 0.000000 6 F 1 S 2.665225 0.000000 1.777485 0.000000 0.046298 7 F 1 X 0.768369 0.000000 0.421490 0.000000 0.011071 8 F 1 Y 0.110685 0.000000 0.082239 0.000000 0.001324 9 F 1 Z 0.000000 0.007875 0.000000 0.000907 0.000000 10 F 1 XX -0.642040 0.000000 -0.539870 0.000000 -0.032638 11 F 1 YY -0.258493 0.000000 -0.051070 0.000000 -0.848839 12 F 1 ZZ -0.287408 0.000000 -0.129308 0.000000 0.863071 13 F 1 XY 0.050865 0.000000 0.132742 0.000000 0.148547 14 F 1 XZ 0.000000 0.142487 0.000000 -0.148904 0.000000 15 F 1 YZ 0.000000 0.027350 0.000000 0.988831 0.000000 16 F 2 S -0.032282 0.000000 -0.010501 0.000000 -0.000001 17 F 2 S -0.601738 0.000000 -0.378004 0.000000 -0.004177 18 F 2 X 0.285210 0.000000 0.197203 0.000000 0.007125 19 F 2 Y 0.000971 0.000000 -0.025985 0.000000 -0.001191 20 F 2 Z 0.000000 -0.001669 0.000000 -0.001925 0.000000 21 F 2 S 1.237232 0.000000 0.704978 0.000000 0.005668 22 F 2 X -0.575617 0.000000 -0.389640 0.000000 -0.013208 23 F 2 Y -0.007073 0.000000 0.051429 0.000000 0.003329 24 F 2 Z 0.000000 0.007186 0.000000 0.002401 0.000000 25 F 2 XX -0.434449 0.000000 0.578313 0.000000 0.012546 26 F 2 YY -0.510478 0.000000 -0.116323 0.000000 -0.004561 27 F 2 ZZ 0.277939 0.000000 -0.777493 0.000000 -0.010546 28 F 2 XY -0.347820 0.000000 0.237500 0.000000 0.004148 29 F 2 XZ 0.000000 0.906465 0.000000 -0.006047 0.000000 30 F 2 YZ 0.000000 0.394767 0.000000 -0.001110 0.000000 31 H 3 S -0.103843 0.000000 -0.054109 0.000000 -0.000474 32 H 3 S -1.199388 0.000000 -0.917073 0.000000 -0.024643 33 H 3 X 0.181772 0.000000 0.262329 0.000000 0.006538 34 H 3 Y 0.089372 0.000000 0.064248 0.000000 0.000851 35 H 3 Z 0.000000 0.012267 0.000000 0.000353 0.000000 36 H 4 S -0.001359 0.000000 0.008384 0.000000 0.000056 37 H 4 S 0.000705 0.000000 0.046190 0.000000 0.007832 38 H 4 X 0.130380 0.000000 0.028663 0.000000 -0.000022 39 H 4 Y 0.083566 0.000000 0.024923 0.000000 0.000212 40 H 4 Z 0.000000 -0.006128 0.000000 0.000366 0.000000 31 32 33 34 35 2.7922 2.9518 2.9895 3.0560 3.0700 A' A' A'' A' A'' 1 F 1 S 0.001727 -0.009049 0.000000 -0.008750 0.000000 2 F 1 S -0.165942 -0.323334 0.000000 -0.540680 0.000000 3 F 1 X -0.089332 -0.182277 0.000000 -0.289162 0.000000 4 F 1 Y -0.025292 -0.057594 0.000000 -0.063407 0.000000 5 F 1 Z 0.000000 0.000000 -0.005180 0.000000 0.048638 6 F 1 S 0.264871 0.586461 0.000000 0.962738 0.000000 7 F 1 X 0.114708 0.268168 0.000000 0.570851 0.000000 8 F 1 Y 0.042293 0.196604 0.000000 0.235349 0.000000 9 F 1 Z 0.000000 0.000000 0.018139 0.000000 -0.354297 10 F 1 XX 0.028432 0.074131 0.000000 0.356386 0.000000 11 F 1 YY -0.047210 -0.113477 0.000000 -0.274112 0.000000 12 F 1 ZZ -0.056075 -0.215121 0.000000 -0.386113 0.000000 13 F 1 XY 0.059248 0.424913 0.000000 0.494507 0.000000 14 F 1 XZ 0.000000 0.000000 0.037972 0.000000 -0.853433 15 F 1 YZ 0.000000 0.000000 0.004791 0.000000 -0.127653 16 F 2 S -0.030998 0.013327 0.000000 0.023922 0.000000 17 F 2 S -0.634864 -0.050906 0.000000 -0.093813 0.000000 18 F 2 X -0.125420 0.138094 0.000000 0.115248 0.000000 19 F 2 Y 0.391232 -0.068323 0.000000 -0.113415 0.000000 20 F 2 Z 0.000000 0.000000 0.047787 0.000000 0.042987 21 F 2 S 1.140120 0.013777 0.000000 0.024764 0.000000 22 F 2 X 0.159257 -0.440141 0.000000 -0.039207 0.000000 23 F 2 Y -0.595939 -0.029288 0.000000 0.151705 0.000000 24 F 2 Z 0.000000 0.000000 -0.357324 0.000000 -0.081703 25 F 2 XX -0.397344 -0.306511 0.000000 0.519778 0.000000 26 F 2 YY 0.401085 0.429700 0.000000 -0.286766 0.000000 27 F 2 ZZ -0.664326 0.011464 0.000000 0.010681 0.000000 28 F 2 XY -0.496403 0.496432 0.000000 -0.342703 0.000000 29 F 2 XZ 0.000000 0.000000 -0.344373 0.000000 0.054311 30 F 2 YZ 0.000000 0.000000 0.799429 0.000000 0.039510 31 H 3 S -0.043506 -0.281374 0.000000 -0.653183 0.000000 32 H 3 S -0.136809 -0.156833 0.000000 -0.182781 0.000000 33 H 3 X -0.087577 -0.161682 0.000000 -0.225076 0.000000 34 H 3 Y -0.042567 -0.449011 0.000000 -0.488023 0.000000 35 H 3 Z 0.000000 0.000000 -0.039655 0.000000 1.065890 36 H 4 S -0.832403 0.044271 0.000000 0.013952 0.000000 37 H 4 S 0.118820 0.001534 0.000000 -0.008912 0.000000 38 H 4 X -0.165835 0.865962 0.000000 -0.464289 0.000000 39 H 4 Y 0.496620 0.270968 0.000000 -0.339752 0.000000 40 H 4 Z 0.000000 0.000000 1.068222 0.000000 0.060274 36 37 38 39 40 3.1219 3.9556 4.1177 4.1238 4.5799 A' A' A' A' A' 1 F 1 S 0.005125 0.068460 -0.312596 0.210144 -0.492226 2 F 1 S -0.495384 0.160712 -0.630913 0.165152 -1.470940 3 F 1 X -0.246577 -0.110314 0.177674 0.424613 -0.211249 4 F 1 Y -0.004426 -0.018647 0.025783 0.061829 -0.038567 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S 0.818867 -1.002561 3.790581 -1.038020 6.308275 7 F 1 X 0.532657 -0.421203 0.889933 1.074802 0.873492 8 F 1 Y -0.201809 -0.073577 0.130936 0.158654 0.120795 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 XX 0.513445 -0.184826 -0.379969 2.102620 -1.621695 11 F 1 YY -0.404380 0.364792 -1.397600 0.530383 -2.081256 12 F 1 ZZ -0.244413 0.383500 -1.418209 0.495805 -2.082297 13 F 1 XY -0.547791 -0.123267 0.172172 0.271406 0.045425 14 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 F 2 S 0.035775 -0.302203 0.229031 -0.221423 -0.414641 17 F 2 S -0.195706 -0.674581 0.302453 -0.408842 -1.100215 18 F 2 X 0.172205 0.143372 0.089438 -0.040417 0.073448 19 F 2 Y -0.019492 -0.298816 -0.281332 0.066907 0.191217 20 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 F 2 S 0.089935 4.062286 -1.661709 2.273742 4.577436 22 F 2 X -0.333187 0.519890 0.227672 0.024521 -0.552224 23 F 2 Y -0.053581 -1.232688 -0.554579 -0.100814 0.242283 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 XX 0.227064 -1.222153 0.814975 -0.913047 -1.530800 26 F 2 YY 0.105120 -0.082470 1.600584 -0.829227 -2.056765 27 F 2 ZZ -0.015716 -1.525381 0.727548 -0.843636 -1.636836 28 F 2 XY 0.107090 -0.713413 -0.429847 0.017049 0.219354 29 F 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 F 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S -0.472834 0.562881 -0.945766 -1.731148 -0.363419 32 H 3 S -0.306718 0.157811 -0.555927 -0.215758 -1.456891 33 H 3 X -0.372778 -0.432818 0.852716 1.271503 0.017319 34 H 3 Y 0.823849 -0.013837 0.136642 0.203434 0.083519 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S -0.040794 -1.645323 -1.133270 0.042808 0.622753 37 H 4 S 0.009018 -0.687879 0.080078 -0.210294 -0.218484 38 H 4 X 0.198553 0.506673 0.323697 0.003482 -0.150037 39 H 4 Y 0.005662 -1.186545 -0.752862 0.063180 0.493656 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 62.50% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -340.9694781387 TWO ELECTRON ENERGY = 110.6562400875 NUCLEAR REPULSION ENERGY = 30.2814118197 ------------------ TOTAL ENERGY = -200.0318262314 ELECTRON-ELECTRON POTENTIAL ENERGY = 110.6562400875 NUCLEUS-ELECTRON POTENTIAL ENERGY = -540.5943324216 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2814118197 ------------------ TOTAL POTENTIAL ENERGY = -399.6566805144 TOTAL KINETIC ENERGY = 199.6248542830 VIRIAL RATIO (V/T) = 2.0020386838 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.6569901001 BARE H ENERGY= -340.9694781387 ELECTRONIC ENERGY = -230.3132341194 KINETIC ENERGY= 199.6248542830 N-N REPULSION= 30.2814118197 TOTAL ENERGY= -200.0318222997 SIGMA PART(1+2)= -208.1552456817 (K,V1,2)= 186.9658005303 -486.1759238779 91.0548776659 PI PART(1+2)= -22.1579884377 (K,V1,2)= 12.6590537526 -54.4184085437 19.6013663534 SIGMA SKELETON, ERROR= -177.8738338620 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 2.000097 0.004880 1.823084 0.053316 2 2.000086 0.000000 1.819989 0.006881 1.533512 3 -0.000015 -0.000097 0.006587 0.169263 0.039242 4 -0.000071 0.000000 0.168543 0.000772 0.373931 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.097548 0.002209 0.482002 1.986076 1.987759 2 0.585761 1.987469 1.443419 0.003718 0.002286 3 0.295791 0.000149 0.065784 0.009997 0.009935 4 0.020900 0.010174 0.008795 0.000209 0.000020 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99529 1.97792 2 F 1 S 0.96704 0.83896 3 F 1 X 0.93673 0.86655 4 F 1 Y 1.17897 1.14775 5 F 1 Z 1.18534 1.15504 6 F 1 S 0.85612 0.52236 7 F 1 X 0.61675 0.66950 8 F 1 Y 0.79912 0.80926 9 F 1 Z 0.80330 0.81200 10 F 1 XX 0.03610 0.17048 11 F 1 YY 0.02967 0.16497 12 F 1 ZZ 0.02957 0.16502 13 F 1 XY 0.00164 0.00110 14 F 1 XZ 0.00130 0.00047 15 F 1 YZ 0.00002 0.00001 16 F 2 S 1.99522 1.97788 17 F 2 S 0.97563 0.84073 18 F 2 X 1.13347 1.09523 19 F 2 Y 0.96827 0.90300 20 F 2 Z 1.19704 1.16504 21 F 2 S 0.83646 0.51854 22 F 2 X 0.75299 0.76637 23 F 2 Y 0.62543 0.67829 24 F 2 Z 0.79145 0.80172 25 F 2 XX 0.03498 0.16490 26 F 2 YY 0.03671 0.16753 27 F 2 ZZ 0.03143 0.16311 28 F 2 XY 0.00277 0.00409 29 F 2 XZ 0.00010 0.00002 30 F 2 YZ 0.00117 0.00043 31 H 3 S 0.42767 0.39444 32 H 3 S 0.11418 0.20005 33 H 3 X 0.03418 0.08147 34 H 3 Y 0.01053 0.03360 35 H 3 Z 0.01008 0.03260 36 H 4 S 0.43444 0.39754 37 H 4 S 0.09456 0.17271 38 H 4 X 0.01367 0.03900 39 H 4 Y 0.03041 0.06763 40 H 4 Z 0.01019 0.03267 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.1651189 2 -0.0050667 9.0798678 3 0.2763761 0.0291735 0.2933980 4 0.0005428 0.2791452 -0.0023118 0.3058971 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.436971 -0.436971 9.301401 -0.301401 2 F 9.383120 -0.383120 9.246887 -0.246887 3 H 0.596636 0.403364 0.742164 0.257836 4 H 0.583273 0.416727 0.709547 0.290453 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 3 0.926 0.809 2 3 1.823 0.065 2 4 0.923 0.835 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.814 0.814 0.000 2 F 0.902 0.902 0.000 3 H 0.874 0.874 0.000 4 H 0.837 0.837 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.226164 -1.589882 0.000000 3.596645 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 62.50% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10 TOTAL NUMBER OF MOLECULAR ORBITALS = 40 TOTAL NUMBER OF ATOMIC ORBITALS = 40 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 395282 FOR IN MEMORY TRANSFORMATION CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 48625 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.13 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 103.13% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 118.75% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 76658 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 5413 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 2.81 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 99.69% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 300 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 12 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES CHOOSING IN MEMORY CPHF ALGORITHM -FA- WILL USE 8344 WORDS, -TA- WILL USE 25556 WORDS, -FCK- WILL USE 46504 WORDS, -WXY- AND -YA- WILL USE 138508 WORDS, THERE ARE 1000000 WORDS AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.010 TIME FOR -FCK- = 0.000 TIME FOR -WXY- = 0.000 ITER 1 IMPROVED 12 RESPONSES, MAX RESIDUE= 3.1401093E-04 ITER 2 IMPROVED 12 RESPONSES, MAX RESIDUE= 7.5377966E-05 ITER 3 IMPROVED 12 RESPONSES, MAX RESIDUE= 2.2104456E-05 ITER 4 IMPROVED 12 RESPONSES, MAX RESIDUE= 4.3153390E-06 ITER 5 IMPROVED 12 RESPONSES, MAX RESIDUE= 2.3312828E-07 ITER 6 IMPROVED 8 RESPONSES, MAX RESIDUE= 2.9877516E-08 ITER 7 IMPROVED 8 RESPONSES, MAX RESIDUE= 3.4016232E-09 ITER 8 IMPROVED 7 RESPONSES, MAX RESIDUE= 2.8833655E-10 TIME FOR -YA- = 0.060 SOLVING FOR ALL 12 UNIQUE RESPONSES TOOK 83 CG UPDATES. ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 101.88% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 F -0.025633819 -0.003471167 0.000000000 2 F -0.010126133 0.022223786 0.000000000 3 H 0.025912763 0.003444937 0.000000000 4 H 0.009847189 -0.022197556 0.000000000 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 F F X Y Z X Y Z 1 F X 0.592640 0.085499 0.000000-0.011360 0.002343 0.000000 Y 0.085499 0.030384 0.000000 0.000908 0.003358 0.000000 Z 0.000000 0.000000 0.017989 0.000000 0.000000 0.002673 2 F X-0.011360 0.000908 0.000000 0.125528-0.213561 0.000000 Y 0.002343 0.003358 0.000000-0.213561 0.528916 0.000000 Z 0.000000 0.000000 0.002673 0.000000 0.000000 0.015691 3 H X-0.582279-0.084675 0.000000-0.001860-0.005177 0.000000 Y-0.085554-0.032836 0.000000-0.004242-0.005950 0.000000 Z 0.000000 0.000000-0.019767 0.000000 0.000000-0.003949 4 H X 0.000996-0.001733 0.000000-0.112308 0.216393 0.000000 Y-0.002288-0.000906 0.000000 0.216896-0.526323 0.000000 Z 0.000000 0.000000-0.000895 0.000000 0.000000-0.014414 3 4 H H X Y Z X Y Z 3 H X 0.585446 0.084879 0.000000-0.001302 0.004973 0.000000 Y 0.084879 0.037908 0.000000 0.004918 0.000878 0.000000 Z 0.000000 0.000000 0.022434 0.000000 0.000000 0.001281 4 H X-0.001302 0.004918 0.000000 0.112615-0.219578 0.000000 Y 0.004973 0.000878 0.000000-0.219578 0.526351 0.000000 Z 0.000000 0.000000 0.001281 0.000000 0.000000 0.014027 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z F D/DX -2.560011242 0.079200995 0.000000000 D/DY 0.000716809 -2.227847276 0.000000000 D/DZ 0.000000000 0.000000000 -2.238416915 F D/DX -2.845379001 0.052729281 0.000000000 D/DY 0.158131770 -1.860903140 0.000000000 D/DZ 0.000000000 0.000000000 -2.010632703 H D/DX 3.182272955 -0.145983757 0.000000000 D/DY -0.074404984 2.007303700 0.000000000 D/DZ 0.000000000 0.000000000 2.034403218 H D/DX 2.223142910 0.013826094 0.000000000 D/DY -0.084431901 2.081459386 0.000000000 D/DZ 0.000000000 0.000000000 2.214517459 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 F 18.99840 2 F 18.99840 3 H 1.00783 4 H 1.00783 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 0.05 0.05 0.05 38.93 60.84 IR INTENSITY: 0.00000 0.00000 0.00000 0.02359 0.05054 1 F X 0.15746486 -0.00000061 0.01402481 0.00000000 -0.00256905 Y -0.01402238 -0.00000111 0.15746562 0.00000000 0.16051303 Z 0.00000051 0.15809824 0.00000116 0.15984224 0.00000000 2 F X 0.15746747 -0.00000061 0.01402505 0.00000000 0.00391492 Y -0.01402754 -0.00000111 0.15746624 0.00000000 -0.15700018 Z 0.00000051 0.15808033 0.00000116 -0.15768720 0.00000000 3 H X 0.15746311 -0.00000061 0.01402472 0.00000000 0.00540708 Y -0.01401801 -0.00000111 0.15746575 0.00000000 0.10530048 Z 0.00000051 0.15809875 0.00000116 0.12274400 0.00000000 4 H X 0.15746025 -0.00000061 0.01402564 0.00000000 -0.03088749 Y -0.01403108 -0.00000111 0.15746653 0.00000000 -0.17149838 Z 0.00000051 0.15807973 0.00000116 -0.16372478 0.00000000 TRANS. SAYVETZ X 6.30059804 -0.00002459 0.56117225 0.00000000 -0.00011039 Y -0.56117225 -0.00004444 6.30059804 0.00000000 0.00002267 Z 0.00002055 6.32553949 0.00004645 -0.00035922 0.00000000 TOTAL 6.32553950 6.32553949 6.32553950 0.00035922 0.00011270 ROT. SAYVETZ X 0.00000000 -0.00000116 0.00000000 -0.03851427 0.00000000 Y 0.00000000 0.00092008 0.00000001 16.24898817 0.00000000 Z -0.00029095 0.00000000 0.00003380 0.00000000-16.31471501 TOTAL 0.00029095 0.00092008 0.00003380 16.24903382 16.31471501 6 7 8 9 10 FREQUENCY: 187.45 618.06 657.60 786.98 863.99 IR INTENSITY: 0.01374 3.52477 4.45377 5.90083 5.11775 1 F X 0.15817180 0.00000000 0.00244718 0.00000000 0.00637499 Y 0.00117520 0.00000000 0.02471796 0.00000000 -0.03476893 Z 0.00000000 0.00847058 0.00000000 -0.04494068 0.00000000 2 F X -0.15647517 0.00000000 -0.04783938 0.00000000 -0.02112101 Y -0.00144435 0.00000000 -0.01932746 0.00000000 -0.01980648 Z 0.00000000 -0.05076180 0.00000000 -0.01430410 0.00000000 3 H X 0.15407657 0.00000000 0.07038496 0.00000000 -0.13057125 Y 0.02048078 0.00000000 -0.44037575 0.00000000 0.86060276 Z 0.00000000 -0.16018657 0.00000000 0.96255634 0.00000000 4 H X -0.18601650 0.00000000 0.78535561 0.00000000 0.40853693 Y -0.01540510 0.00000000 0.33875223 0.00000000 0.16819143 Z 0.00000000 0.95741800 0.00000000 0.15424503 0.00000000 TRANS. SAYVETZ X 0.00004339 0.00000000 0.00005743 0.00000000 -0.00000987 Y 0.00000192 0.00000000 -0.00000798 0.00000000 -0.00000096 Z 0.00000000 0.00000419 0.00000000 -0.00001569 0.00000000 TOTAL 0.00004343 0.00000419 0.00005798 0.00001569 0.00000992 ROT. SAYVETZ X 0.00000000 -1.58863077 0.00000000 -0.01139572 0.00000000 Y 0.00000000 -0.38544012 0.00000000 -1.18429061 0.00000000 Z -0.20289524 0.00000000 0.59585710 0.00000000 1.24094634 TOTAL 0.20289524 1.63472071 0.59585710 1.18434544 1.24094634 11 12 FREQUENCY: 4060.27 4143.75 IR INTENSITY: 11.01489 3.84868 1 F X -0.04978363 -0.00970445 Y -0.00749687 -0.00144577 Z 0.00000000 0.00000000 2 F X -0.00424403 0.01976825 Y 0.00904599 -0.04631200 Z 0.00000000 0.00000000 3 H X 0.94149869 0.18722429 Y 0.14319978 0.02573029 Z 0.00000000 0.00000000 4 H X 0.07697696 -0.37693211 Y -0.17240223 0.87454572 Z 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000615 0.00000380 Y -0.00000010 -0.00000042 Z 0.00000000 0.00000000 TOTAL 0.00000615 0.00000383 ROT. SAYVETZ X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.00079319 0.00046294 TOTAL 0.00079319 0.00046294 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 2.52536 265.58073 268.10609 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 713.99229 6.78923 6.72528 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.025357 HARTREE/MOLECULE 5565.317579 CM**-1/MOLECULE 15.912057 KCAL/MOL 66.576048 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 9.94825E+06 16.112907 ROT. 4.80015E+03 8.476402 VIB. 1.14227E+00 0.133014 TOT. 5.45467E+10 24.722323 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -39.943 12.472 20.786 154.755 ROT. 3.718 3.718 -21.013 12.472 12.472 82.948 VIB. 67.693 67.693 66.246 13.095 13.095 4.851 TOTAL 75.129 77.608 5.291 38.038 46.352 242.554 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -9.547 2.981 4.968 36.987 ROT. 0.889 0.889 -5.022 2.981 2.981 19.825 VIB. 16.179 16.179 15.833 3.130 3.130 1.159 TOTAL 17.956 18.549 1.265 9.091 11.078 57.972 ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 102.50% 395282 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 1 16:13:07 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- 月 8月 1 16:13:10 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 323 8月 1 16:13 /work/user/scr/d2_gms_hess.F05 -rw-r--r-- 1 user chem 1800120 8月 1 16:13 /work/user/scr/d2_gms_hess.F08 -rw-r--r-- 1 user chem 726616 8月 1 16:13 /work/user/scr/d2_gms_hess.F09 -rw-r--r-- 1 user chem 482856 8月 1 16:13 /work/user/scr/d2_gms_hess.F10 -rw-r--r-- 1 user chem 78816 8月 1 16:13 /work/user/scr/d2_gms_hess.F18 3.263u 0.097s 0:06.44 52.0% 0+0k 0+0io 5597pf+0w